ChemSpider 2D Image | Ethyl 3-(2-bromophenyl)propanoate | C11H13BrO2

Ethyl 3-(2-bromophenyl)propanoate

  • Molecular FormulaC11H13BrO2
  • Average mass257.124 Da
  • Monoisotopic mass256.009888 Da
  • ChemSpider ID8786503

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

135613-33-1 [RN]
3-(2-Bromophényl)propanoate d'éthyle [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 2-bromo-, ethyl ester [ACD/Index Name]
Ethyl 3-(2-bromophenyl)propanoate [ACD/IUPAC Name]
Ethyl-3-(2-bromphenyl)propanoat [German] [ACD/IUPAC Name]
MFCD07772962 [MDL number]
[135613-33-1] [RN]
3-(2-bromophenyl)propanoic acid ethyl ester
3-(2-bromophenyl)-propanoic acid ethyl ester
3-(2-Bromo-phenyl)-propanoic acid ethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Miscellaneous

    • Safety:

      23-26-37-60 Alfa Aesar H63505
      26-37-60 Alfa Aesar H63505
      36/37/38 Alfa Aesar H63505
      H315-H319-H335 Alfa Aesar H63505
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H63505
      Warning Alfa Aesar H63505

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 299.4±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.9±3.0 kJ/mol
Flash Point: 134.9±20.4 °C
Index of Refraction: 1.530
Molar Refractivity: 59.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 325.84
ACD/KOC (pH 5.5): 2189.86
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 325.84
ACD/KOC (pH 7.4): 2189.86
Polar Surface Area: 26 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 191.4±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000958  (Modified Grain method)
    Subcooled liquid VP: 0.00255 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.085
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.572 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.94E-006  atm-m3/mole
   Group Method:   1.94E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.568E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -3.391  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.341
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7436
   Biowin2 (Non-Linear Model)     :   0.9118
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5603  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4837  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5341
   Biowin6 (MITI Non-Linear Model):   0.5709
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4768
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.34 Pa (0.00255 mm Hg)
  Log Koa (Koawin est  ): 7.341
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.82E-006 
       Octanol/air (Koa) model:  5.38E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000319 
       Mackay model           :  0.000705 
       Octanol/air (Koa) model:  0.00043 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.6620 E-12 cm3/molecule-sec
      Half-Life =     2.294 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.531 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000512 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  787.8
      Log Koc:  2.896 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.043E-002  L/mol-sec
  Kb Half-Life at pH 8:      99.743  days   
  Kb Half-Life at pH 7:       2.731  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.344 (BCF = 220.7)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      485.6  hours   (20.23 days)
    Half-Life from Model Lake :       5432  hours   (226.3 days)

 Removal In Wastewater Treatment:
    Total removal:              27.90  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.52  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.2             55.1         1000       
   Water     16.6            900          1000       
   Soil      78.7            1.8e+003     1000       
   Sediment  3.48            8.1e+003     0          
     Persistence Time: 1.15e+003 hr

Click to predict properties on the Chemicalize site


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